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Atomic structure of the highest molecular orbitals of small tetra-heme cytochrome c 1M1P

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Abstract

The atomic structure of the highest molecular orbitals (MO) of small tetra-heme cytochrome (STC) c 1M1P is studied in large-scale ab initio all-electrons Hartree–Fock calculations. It is shown that the highest MOs of STC are mainly formed by atomic orbitals of negatively charged amino acid atoms whose types and corresponding numbers are determined. The results obtained permit the conclusion that these amino acids can be considered as possible active centers in the electron transfer reaction between STC and an external electron acceptor.

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Authors and Affiliations

  1. Moscow State University, Moscow, Russia

    A. V. Mitin

  2. National Research Center “Kurchatov Institute”, Moscow, Russia

    A. V. Mitin

  3. Moscow Institute of Physics and Technology, Dolgoprudnyi, Moscow Region, Russia

    A. V. Mitin

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  1. A. V. Mitin
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Correspondence to A. V. Mitin.

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Translated from Zhurnal Strukturnoi Khimii, Vol. 57, No. 4, pp. 675-680, May-June, 2016.

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Mitin, A.V. Atomic structure of the highest molecular orbitals of small tetra-heme cytochrome c 1M1P. J Struct Chem 57, 637–641 (2016). https://doi.org/10.1134/S0022476616040016

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  • DOI: https://doi.org/10.1134/S0022476616040016

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